Singlet fission (SF) processes hold great potential in boosting conversion efficiency of solar cells. However, practical applications were greatly hindered by the limited availability of suitable SF materials. Current studies mainly focus on acene derivatives, which are known to be subjected to knotty stability issues or low energy levels. Therefore, developing efficient and stable SF materials is a primary issue before the implementation of practical application. Herein, we present a new SF material based on a rubicene (Rc) skeleton as a desirable acene alternative.

Singlet fission (SF) presents an attractive solution to overcome the Shockley–Queisser limit of single-junction solar cells. The conversion from an initial singlet state to final triplet is mediated by the correlated triplet pair state 1(T1T1). Despite significant advancement on 1(T1T1) properties and its role in SF, a comprehensive understanding of the energetic landscape during SF is still unclear.

Understanding the structure–property relationships in polycyclic conjugated hydrocarbons (PCHs) is crucial for controlling their electronic properties and developing new optical function materials. Aromaticity is a fundamentally important and intriguing property of numerous organic chemical structures and has stimulated a myriad of experimental and theoretical investigations. Exploiting aromaticity rules for the rational design of optoelectronic materials with the desired photophysical characteristics is a challenging yet fascinating task.

Singlet fission has attracted extensive attention from experimentalists and theoreticians due to its ability to improve photovoltaic conversion efficiency. Still, designing singlet fission materials remains challenging. In this work, we explored the relationship between adaptive aromaticity and singlet fission potentials by computationally screening the adaptive aromatic species reported by our group.

Singlet fission (SF) materials hold the potential to increase the power conversion efficiency of solar cells by reducing the thermalization of high-energy excited states. The major hurdle in realizing this potential is the limited scope of SF-active materials with high fission efficiency, suitable energy levels, and sufficient chemical stability.